PubChemLite - Curculigoside (C22H26O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1

InChIKey

SJJRKHVKAXVFJQ-QKYBYQKWSA-N

Compound name

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	467.15480	207.0
[M+Na]+	489.13674	216.1
[M+NH4]+	484.18134	208.5
[M+K]+	505.11068	215.0
[M-H]-	465.14024	208.5
[M+Na-2H]-	487.12219	207.5
[M]+	466.14697	208.2
[M]-	466.14807	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.15480

207.0

[M+Na]+

489.13674

216.1

[M+NH4]+

484.18134

208.5

[M+K]+

505.11068

215.0

[M-H]-

465.14024

208.5

[M+Na-2H]-

487.12219

207.5

[M]+

466.14697

208.2

[M]-

466.14807

208.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Curculigoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe